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BMRB: 17482

2L9Q

Structural Characterization of small heat shock protein (Hsp12)

Authors

Singarapu, K.K., Tonelli, M., Westler, W.M., Markley, J.L.

Assembly

Hsp12

Entity

1. Hsp12 (polymer, Thiol state: not present), 109 monomers, 11692.56 Da Detail

MSDAGRKGFG EKASEALKPD SQKSYAEQGK EYITDKADKV AGKVQPEDNK GVFQGVHDSA EKGKDNAEGQ GESLADQARD YMGAAKSKLN DAVEYVSGRV HGEEDPTKK

Formula weight

11692.56 Da

Source organism

Saccharomyces cerevisiae

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.1 %, Completeness: 86.0 %, Completeness (bb): 96.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.0 % (1029 of 1196)	84.9 % (536 of 631)	86.9 % (391 of 450)	88.7 % (102 of 115)
Backbone	96.9 % (628 of 648)	97.4 % (222 of 228)	96.8 % (304 of 314)	96.2 % (102 of 106)
Sidechain	77.0 % (496 of 644)	77.9 % (314 of 403)	78.4 % (182 of 232)	0.0 % (0 of 9)
Aromatic	0.0 % (0 of 60)	0.0 % (0 of 30)	0.0 % (0 of 30)
Methyl	100.0 % (74 of 74)	100.0 % (37 of 37)	100.0 % (37 of 37)

1. entity

MSDAGRKGFG EKASEALKPD SQKSYAEQGK EYITDKADKV AGKVQPEDNK GVFQGVHDSA EKGKDNAEGQ GESLADQARD YMGAAKSKLN DAVEYVSGRV HGEEDPTKK

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 7.0, Details 10mM MOPS, 100mM NaCl, 100mM SDS, 5mM DTT, 3mM NaN3

#	Name	Isotope labeling	Type	Concentration
1	Hsp12	[U-100% 15N]		0.2 mM
2	Hsp12	[U-100% 13C; U-100% 15N]		1.0 mM
3	MOPS	natural abundance		10 mM
4	NaCl	natural abundance		100 mM
5	SDS	natural abundance		100 mM
6	DTT	natural abundance		5 mM
7	NaN3	natural abundance		3 mM
8	H2O	natural abundance		95 mM
9	D2O	natural abundance		5 mM

LACS Plot; CA

Referencing offset: -0.28 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.28 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.02 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.11 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2L9Q, Strand ID: A Detail

Release date

2011-10-25

Citation

Structural characterization of Hsp12, the heat shock protein from Saccharomyces cerevisiae, in aqueous solution where it is intrinsically disordered and in detergent micelles where it is locally α-helical
Singarapu, K.K., Tonelli, M., Chow, D.C., Frederick, R.O., Westler, W.M., Markley, J.L.
J. Biol. Chem. (2011), 286, 43447-43453, PubMed 21998307 , DOI 10.1074/jbc.M111.306464 , Abstract

Related entities 1. Hsp12, : 1 : 4 : 3 entities Detail

Interaction partners 1. Hsp12, : 104 interactors Detail

More details for 104 interactors identified by 4 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 7.0, Details 10mM MOPS, 100mM NaCl, 100mM SDS, 5mM DTT, 3mM NaN3

#	Name	Isotope labeling	Type	Concentration
1	Hsp12	[U-100% 15N]		0.2 mM
2	Hsp12	[U-100% 13C; U-100% 15N]		1.0 mM
3	MOPS	natural abundance		10 mM
4	NaCl	natural abundance		100 mM
5	SDS	natural abundance		100 mM
6	DTT	natural abundance		5 mM
7	NaN3	natural abundance		3 mM
8	H2O	natural abundance		95 mM
9	D2O	natural abundance		5 mM

2 3D CBCA(CO)NH

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 7.0, Details 10mM MOPS, 100mM NaCl, 100mM SDS, 5mM DTT, 3mM NaN3

#	Name	Isotope labeling	Type	Concentration
1	Hsp12	[U-100% 15N]		0.2 mM
2	Hsp12	[U-100% 13C; U-100% 15N]		1.0 mM
3	MOPS	natural abundance		10 mM
4	NaCl	natural abundance		100 mM
5	SDS	natural abundance		100 mM
6	DTT	natural abundance		5 mM
7	NaN3	natural abundance		3 mM
8	H2O	natural abundance		95 mM
9	D2O	natural abundance		5 mM

3 3D HNCACB

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 7.0, Details 10mM MOPS, 100mM NaCl, 100mM SDS, 5mM DTT, 3mM NaN3

#	Name	Isotope labeling	Type	Concentration
1	Hsp12	[U-100% 15N]		0.2 mM
2	Hsp12	[U-100% 13C; U-100% 15N]		1.0 mM
3	MOPS	natural abundance		10 mM
4	NaCl	natural abundance		100 mM
5	SDS	natural abundance		100 mM
6	DTT	natural abundance		5 mM
7	NaN3	natural abundance		3 mM
8	H2O	natural abundance		95 mM
9	D2O	natural abundance		5 mM

4 2D 1H-13C HSQC aliphatic

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 7.0, Details 10mM MOPS, 100mM NaCl, 100mM SDS, 5mM DTT, 3mM NaN3

#	Name	Isotope labeling	Type	Concentration
1	Hsp12	[U-100% 15N]		0.2 mM
2	Hsp12	[U-100% 13C; U-100% 15N]		1.0 mM
3	MOPS	natural abundance		10 mM
4	NaCl	natural abundance		100 mM
5	SDS	natural abundance		100 mM
6	DTT	natural abundance		5 mM
7	NaN3	natural abundance		3 mM
8	H2O	natural abundance		95 mM
9	D2O	natural abundance		5 mM

5 2D 1H-13C HSQC aromatic

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 7.0, Details 10mM MOPS, 100mM NaCl, 100mM SDS, 5mM DTT, 3mM NaN3

#	Name	Isotope labeling	Type	Concentration
1	Hsp12	[U-100% 15N]		0.2 mM
2	Hsp12	[U-100% 13C; U-100% 15N]		1.0 mM
3	MOPS	natural abundance		10 mM
4	NaCl	natural abundance		100 mM
5	SDS	natural abundance		100 mM
6	DTT	natural abundance		5 mM
7	NaN3	natural abundance		3 mM
8	H2O	natural abundance		95 mM
9	D2O	natural abundance		5 mM

6 3D C(CO)NH

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 7.0, Details 10mM MOPS, 100mM NaCl, 100mM SDS, 5mM DTT, 3mM NaN3

#	Name	Isotope labeling	Type	Concentration
1	Hsp12	[U-100% 15N]		0.2 mM
2	Hsp12	[U-100% 13C; U-100% 15N]		1.0 mM
3	MOPS	natural abundance		10 mM
4	NaCl	natural abundance		100 mM
5	SDS	natural abundance		100 mM
6	DTT	natural abundance		5 mM
7	NaN3	natural abundance		3 mM
8	H2O	natural abundance		95 mM
9	D2O	natural abundance		5 mM

7 3D HBHA(CO)NH

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 7.0, Details 10mM MOPS, 100mM NaCl, 100mM SDS, 5mM DTT, 3mM NaN3

#	Name	Isotope labeling	Type	Concentration
1	Hsp12	[U-100% 15N]		0.2 mM
2	Hsp12	[U-100% 13C; U-100% 15N]		1.0 mM
3	MOPS	natural abundance		10 mM
4	NaCl	natural abundance		100 mM
5	SDS	natural abundance		100 mM
6	DTT	natural abundance		5 mM
7	NaN3	natural abundance		3 mM
8	H2O	natural abundance		95 mM
9	D2O	natural abundance		5 mM

8 3D HCCH-COSY

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 7.0, Details 10mM MOPS, 100mM NaCl, 100mM SDS, 5mM DTT, 3mM NaN3

#	Name	Isotope labeling	Type	Concentration
1	Hsp12	[U-100% 15N]		0.2 mM
2	Hsp12	[U-100% 13C; U-100% 15N]		1.0 mM
3	MOPS	natural abundance		10 mM
4	NaCl	natural abundance		100 mM
5	SDS	natural abundance		100 mM
6	DTT	natural abundance		5 mM
7	NaN3	natural abundance		3 mM
8	H2O	natural abundance		95 mM
9	D2O	natural abundance		5 mM

9 3D 1H-13C NOESY aliphatic

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 7.0, Details 10mM MOPS, 100mM NaCl, 100mM SDS, 5mM DTT, 3mM NaN3

#	Name	Isotope labeling	Type	Concentration
1	Hsp12	[U-100% 15N]		0.2 mM
2	Hsp12	[U-100% 13C; U-100% 15N]		1.0 mM
3	MOPS	natural abundance		10 mM
4	NaCl	natural abundance		100 mM
5	SDS	natural abundance		100 mM
6	DTT	natural abundance		5 mM
7	NaN3	natural abundance		3 mM
8	H2O	natural abundance		95 mM
9	D2O	natural abundance		5 mM

10 3D 1H-15N NOESY

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 7.0, Details 10mM MOPS, 100mM NaCl, 100mM SDS, 5mM DTT, 3mM NaN3

#	Name	Isotope labeling	Type	Concentration
1	Hsp12	[U-100% 15N]		0.2 mM
2	Hsp12	[U-100% 13C; U-100% 15N]		1.0 mM
3	MOPS	natural abundance		10 mM
4	NaCl	natural abundance		100 mM
5	SDS	natural abundance		100 mM
6	DTT	natural abundance		5 mM
7	NaN3	natural abundance		3 mM
8	H2O	natural abundance		95 mM
9	D2O	natural abundance		5 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17482_2l9q.nef
Input source #2: Coordindates	2l9q.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MSDAGRKGFGEKASEALKPDSQKSYAEQGKEYITDKADKVAGKVQPEDNKGVFQGVHDSAEKGKDNAEGQGESLADQARDYMGAAKSKLNDAVEYVSGRV
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MSDAGRKGFGEKASEALKPDSQKSYAEQGKEYITDKADKVAGKVQPEDNKGVFQGVHDSAEKGKDNAEGQGESLADQARDYMGAAKSKLNDAVEYVSGRV

---------
HGEEDPTKK
|||||||||
HGEEDPTKK

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	109	0	0	100.0

Content subtype: combined_17482_2l9q.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1029		99.1 (chain: A, length: 109)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	1426 (1)	noe	91.7 (chain: A, length: 109)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	124 (124)	.	66.1 (chain: A, length: 109)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 109, Sequence coverage: 99.1%
- Total number of assignments
  - ¹H chemical shifts: 536
  - ¹³C chemical shifts: 391
  - ¹⁵N chemical shifts: 102
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 109, Sequence coverage: 91.7%
- Total number of restraints: 1426
- Weight of restraints: 1.0 (1426)
- Potential type of restraints: upper-bound-parabolic (1426)
- Range of distance target values: 2.37, 6.07 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 109, Sequence coverage: 66.1%
- Total number of restraints: 124
- Total number of restraints per polymer type: 124
- Weight of restraints: 1.0 (124)
- Potential type of restraints: square-well-parabolic (124)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords HSP12